Summary
IMPPAT Phytochemical identifier: IMPHY010517
Phytochemical name: 3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside
Synonymous chemical names:soladulcoside b
External chemical identifiers:CID:3083259
Chemical structure information
SMILES:
OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OInChI:
InChI=1S/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-36(54)34(52)31(49)20(4)57-41)37(32(50)27(16-46)59-42)60-40-35(53)33(51)30(48)19(3)56-40/h17-38,40-42,46-54H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,40+,41+,42+,43+,44+,45?/m1/s1InChIKey:
HYJKJYCNHQELHC-FVQRPIGGSA-NDeepSMILES:
OC[C@H]O[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OFunctional groups:
CO, COC(C)(C)OC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1Scaffold Graph/Node level:
OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1Scaffold Graph level:
CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C1C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Furostane steroids, Spirostane steroids
NP-Likeness score: 2.315
Chemical structure download
